(2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid

C10H15NO3S — CID 107774782

IUPAC(2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid
SMILESCC#CCCSC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C10H15NO3S/c1-3-4-5-6-15-7-9(10(13)14)11-8(2)12/h9H,5-7H2,1-2H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyLEAQULVAIWUJRI-VIFPVBQESA-N
MW229.30 g/mol
LogP0.72
Rot. Bonds6

About (2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid

(2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid (PubChem CID 107774782) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is (2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid
PubChem CID107774782
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name(2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid
SMILESCC#CCCSC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C10H15NO3S/c1-3-4-5-6-15-7-9(10(13)14)11-8(2)12/h9H,5-7H2,1-2H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyLEAQULVAIWUJRI-VIFPVBQESA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
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(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151
(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
CID 107774368
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid
CID 107774310

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid (CID 107774782) is (2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid is CC#CCCSC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid?
The InChIKey is LEAQULVAIWUJRI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15NO3S/c1-3-4-5-6-15-7-9(10(13)14)11-8(2)12/h9H,5-7H2,1-2H3,(H,11,12)(H,13,14)/t9-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid?
(2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid has a molecular weight of 229.30 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid is sourced from PubChem (CID 107774782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).